80 lines
1.7 KiB
INI
80 lines
1.7 KiB
INI
[ao_basis]
|
|
type: character*(256)
|
|
doc: name of the AO basis set
|
|
interface: ezfio
|
|
|
|
[ao_num]
|
|
type: integer
|
|
doc: number of AOs
|
|
interface: ezfio, provider
|
|
|
|
[ao_prim_num]
|
|
type: integer
|
|
doc: Number of primitives per atomic orbital
|
|
size: (ao_basis.ao_num)
|
|
interface: ezfio, provider
|
|
|
|
[ao_prim_num_max]
|
|
type: integer
|
|
doc: maximum number of primitives
|
|
default: =maxval(ao_basis.ao_prim_num)
|
|
interface: ezfio
|
|
|
|
[ao_nucl]
|
|
type: integer
|
|
doc: Index of the nucleus on which the AO is centered
|
|
size: (ao_basis.ao_num)
|
|
interface: ezfio, provider
|
|
|
|
[ao_power]
|
|
type: integer
|
|
doc: Powers of x, y and z for each AO
|
|
size: (ao_basis.ao_num,3)
|
|
interface: ezfio, provider
|
|
|
|
[ao_coef]
|
|
type: double precision
|
|
doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
|
|
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
|
|
interface: ezfio, provider
|
|
|
|
[ao_expo]
|
|
type: double precision
|
|
doc: Exponents for each primitive of each AO
|
|
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
|
|
interface: ezfio, provider
|
|
|
|
[ao_md5]
|
|
type: character*(32)
|
|
doc: MD5 key, specific of the AO basis
|
|
interface: ezfio, provider
|
|
|
|
[ao_cartesian]
|
|
type: logical
|
|
doc: If true, use AOs in Cartesian coordinates (6d,10f,...)
|
|
interface: ezfio, provider
|
|
default: false
|
|
|
|
[integral_overlap]
|
|
type: double precision
|
|
doc: Overlap integrals in AO basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
default: false
|
|
|
|
[integral_nuclear]
|
|
type: double precision
|
|
doc: Nucleus-electron integrals in AO basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
default: false
|
|
|
|
[integral_kinetic]
|
|
type: double precision
|
|
doc: Kinetic energy integrals in AO basis set
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
interface: ezfio
|
|
default: false
|
|
|
|
|